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Artificial intelligence-enhanced quantum chemical method with broad applicability

Nature communications, 2021-12, Vol.12 (1), p.7022-7022, Article 7022

2021

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Teaching a neural network to attach and detach electrons from molecules

Nature communications, 2021-08, Vol.12 (1), p.4870-11, Article 4870

2021

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Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Nature communications, 2019-07, Vol.10 (1), p.2903-8, Article 2903

2019

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Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4192-4202

2020

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Isotypic Transformation Principle in Molecular Crystals. Analysis of Supramolecular Architecture of Fluorinated Benzenes and Pyridines

Crystal growth & design, 2018-08, Vol.18 (8), p.4445-4448

2018

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The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Scientific data, 2020-05, Vol.7 (1), p.134, Article 134

2020

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Machine learned Hückel theory: Interfacing physics and deep neural networks

The Journal of chemical physics, 2021-06, Vol.154 (24), p.244108-244108

2021

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Synergy of semiempirical models and machine learning in computational chemistry

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Role of supramolecular synthons in the formation of the supramolecular architecture of molecular crystals revisited from an energetic viewpoint

Physical chemistry chemical physics : PCCP, 2014-04, Vol.16 (14), p.6773-6786

2014

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Hyperconjugation effect on diene reactivity in 1-methyltetrazolo[5,1-a]isoindole-derived amides and thioamides

Tetrahedron, 2019-03, Vol.75 (13), p.2018-2026

2019

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Synthesis and complexation of molecular clips based on diphenylglycoluril and dibenzocrown ethers with alkali metal cations and paraquat

Tetrahedron, 2018-09, Vol.74 (39), p.5725-5732

2018

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Role of CHF2- and CF3‑Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3‑Substituted Benzene

Crystal growth & design, 2014-06, Vol.14 (6), p.3124-3130

2014

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Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies

CrystEngComm, 2014-01, Vol.16 (45), p.10428-10438

2014

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Influence of Deuteration and Fluorination on the Supramolecular Architecture of Pyridine N-Oxide Crystals

Chemphyschem, 2013-03, Vol.14 (4), p.847-856

2013

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Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (12), p.2943-2952

2009

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Complexation of molecular clips containing fragments of diphenylglycoluril and benzocrown ethers with paraquat and its derivatives

Beilstein journal of organic chemistry, 2017-10, Vol.13 (1), p.2056-2067

2017

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The C-Cl···π interactions inside supramolecular nanotubes of hexaethynylhexamethoxy[6]pericyclyne

Physical chemistry chemical physics : PCCP, 2011-04, Vol.13 (15), p.6837-6848

2011

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Cr(III)-Cr(III) interactions in two alkoxo-bridged heterometallic Zn2Cr2 complexes self-assembled from zinc oxide, Reinecke's salt, and diethanolamine

Inorganic chemistry, 2010-06, Vol.49 (12), p.5460-5471

2010

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An alternative approach to the synthesis of 5H-chromeno[4,3-b]pyridin-5-one system using the cleavage of 5H,9H-pyrano[2',3':5,6]chromeno[4,3-b]pyridine-5,9-diones with binucleophiles

Chemistry of heterocyclic compounds (New York, N.Y. 1965), 2018, Vol.54 (1), p.96-99

2018

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Exploration of density functional methods for one-electron reduction potential of nitrobenzenes

Journal of computational chemistry, 2010-01, Vol.31 (1), p.144-150

2010

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Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone−Iminoenol Systems

Journal of organic chemistry, 2007-02, Vol.72 (3), p.725-735

2007

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Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Science advances, 2019-08, Vol.5 (8), p.eaav6490-eaav6490

2019

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Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut-yl)-N-iso-propyl-carbamo-yl]phen-yl}-1-isopropyl-1H-imidazol-3-ium perchlorate

Acta crystallographica. Section E, Crystallographic communications, 2015-02, Vol.71 (Pt 2), p.223-225

2015

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The unsubstituted ortho-amidino benzoic acid: crystal structure, characterization and pK a determination

Structural chemistry, 2017-06, Vol.28 (3), p.607-616

2017

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Efficient preparation of N',N-1H-isoindole-1,3-diylidenedicarbohydrazides via 1,1,3-trichloro-1H-isoindole, and their characterization

Tetrahedron, 2009-08, Vol.65 (31), p.6218-6225

2009

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Artificial intelligence-enhanced quantum chemical method with broad applicability

Teaching a neural network to attach and detach electrons from molecules

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Isotypic Transformation Principle in Molecular Crystals. Analysis of Supramolecular Architecture of Fluorinated Benzenes and Pyridines

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Machine learned Hückel theory: Interfacing physics and deep neural networks

Synergy of semiempirical models and machine learning in computational chemistry

Role of supramolecular synthons in the formation of the supramolecular architecture of molecular crystals revisited from an energetic viewpoint

Hyperconjugation effect on diene reactivity in 1-methyltetrazolo[5,1-a]isoindole-derived amides and thioamides

Synthesis and complexation of molecular clips based on diphenylglycoluril and dibenzocrown ethers with alkali metal cations and paraquat

Role of CHF2- and CF3‑Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3‑Substituted Benzene

Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies

Influence of Deuteration and Fluorination on the Supramolecular Architecture of Pyridine N-Oxide Crystals

Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor

Complexation of molecular clips containing fragments of diphenylglycoluril and benzocrown ethers with paraquat and its derivatives

The C-Cl···π interactions inside supramolecular nanotubes of hexaethynylhexamethoxy[6]pericyclyne

Cr(III)-Cr(III) interactions in two alkoxo-bridged heterometallic Zn2Cr2 complexes self-assembled from zinc oxide, Reinecke's salt, and diethanolamine

An alternative approach to the synthesis of 5H-chromeno[4,3-b]pyridin-5-one system using the cleavage of 5H,9H-pyrano[2',3':5,6]chromeno[4,3-b]pyridine-5,9-diones with binucleophiles

Exploration of density functional methods for one-electron reduction potential of nitrobenzenes

Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone−Iminoenol Systems

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut-yl)-N-iso-propyl-carbamo-yl]phen-yl}-1-isopropyl-1H-imidazol-3-ium perchlorate

The unsubstituted ortho-amidino benzoic acid: crystal structure, characterization and pK a determination

Efficient preparation of N',N-1H-isoindole-1,3-diylidenedicarbohydrazides via 1,1,3-trichloro-1H-isoindole, and their characterization

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